ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate

C27H28ClN3O4 — CID 24886756

IUPACethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC1CN(C(C)=O)[C@H]1c2ccccc2CC1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C27H28ClN3O4/c1-3-35-27(34)21-11-18(21)14-31(15(2)32)25-20-7-5-4-6-16(20)12-23(25)30-26(33)24-13-17-10-19(28)8-9-22(17)29-24/h4-10,13,18,21,23,25,29H,3,11-12,14H2,1-2H3,(H,30,33)/t18?,21-,23?,25-/m0/s1
InChIKeyRKSHNROESXBMTE-VBJJVLRQSA-N
MW493.99 g/mol
LogP4.26
Rot. Bonds7

About ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate

ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate (PubChem CID 24886756) has the molecular formula C27H28ClN3O4 and a molecular weight of 493.99 g/mol. Its IUPAC name is ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate
PubChem CID24886756
Molecular FormulaC27H28ClN3O4
Molecular Weight493.99 g/mol
Exact Mass493.18
IUPAC Nameethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC1CN(C(C)=O)[C@H]1c2ccccc2CC1NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C27H28ClN3O4/c1-3-35-27(34)21-11-18(21)14-31(15(2)32)25-20-7-5-4-6-16(20)12-23(25)30-26(33)24-13-17-10-19(28)8-9-22(17)29-24/h4-10,13,18,21,23,25,29H,3,11-12,14H2,1-2H3,(H,30,33)/t18?,21-,23?,25-/m0/s1
InChIKeyRKSHNROESXBMTE-VBJJVLRQSA-N
XLogP4.26
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

N-[(1R)-1-[butanoyl(2-hydroxyethyl)amino]-2,3-dihydro-1H-inden-2-yl]-5-chloro-1H-indole-2-carboxamide
CID 143006254
ethyl (1R,3S,4R)-3-amino-4-[(5-chloro-1H-indole-2-carbonyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 67056797
(2R)-2-[(1R,2R)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 68930958
5-chloro-N-[(1S,2S)-1-(methanesulfonamido)-2,3-dihydro-1H-inden-2-yl]-1H-indole-2-carboxamide
CID 24887280
5-chloro-N-[(2R,4R)-4-(methylcarbamoyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-indole-2-carboxamide
CID 11625122
5-chloro-N-[(1R,4R)-3-oxo-1-propan-2-yl-1,2,4,5-tetrahydro-2-benzazepin-4-yl]-1H-indole-2-carboxamide
CID 163415310
5-chloro-N-[(3R)-3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-1H-indole-2-carboxamide
CID 11510762
N-[(1R,2R)-2-aminocyclopentyl]-5-chloro-1H-indole-2-carboxamide
CID 18442871
N-[(1R,2S)-2-amino-4-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]-5-chloro-1H-indole-2-carboxamide;hydrochloride
CID 70662076
ethyl 2-(5-chloro-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 163930944
[(1R,2S,5S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-5-(hydroxymethyl)cyclohexyl]carbamic acid
CID 67056497
ethyl 2-[(5-chloro-1H-indole-2-carbonyl)-cyclopropylamino]acetate
CID 47794785

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate (CID 24886756) is ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate is CCOC(=O)[C@H]1CC1CN(C(C)=O)[C@H]1c2ccccc2CC1NC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate?
The InChIKey is RKSHNROESXBMTE-VBJJVLRQSA-N. The full InChI is InChI=1S/C27H28ClN3O4/c1-3-35-27(34)21-11-18(21)14-31(15(2)32)25-20-7-5-4-6-16(20)12-23(25)30-26(33)24-13-17-10-19(28)8-9-22(17)29-24/h4-10,13,18,21,23,25,29H,3,11-12,14H2,1-2H3,(H,30,33)/t18?,21-,23?,25-/m0/s1.
What are the key properties of ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate?
ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate has a molecular weight of 493.99 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2-[[acetyl-[(1S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-2,3-dihydro-1H-inden-1-yl]amino]methyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 24886756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).